N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine

C17H22BrNO — CID 63503981

IUPACN-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C)c1cc(C)oc1C
InChIInChI=1S/C17H22BrNO/c1-5-8-19-17(16-10-12(3)20-13(16)4)15-7-6-14(18)9-11(15)2/h6-7,9-10,17,19H,5,8H2,1-4H3
InChIKeyTXYRTZHUDKBAQG-UHFFFAOYSA-N
MW336.27 g/mol
LogP5.06
Rot. Bonds5

About N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine

N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine (PubChem CID 63503981) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
PubChem CID63503981
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC NameN-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1C)c1cc(C)oc1C
InChIInChI=1S/C17H22BrNO/c1-5-8-19-17(16-10-12(3)20-13(16)4)15-7-6-14(18)9-11(15)2/h6-7,9-10,17,19H,5,8H2,1-4H3
InChIKeyTXYRTZHUDKBAQG-UHFFFAOYSA-N
XLogP5.06
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.27
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-chlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503979
N-[(2,5-dimethylfuran-3-yl)-(4-methoxy-2-methylphenyl)methyl]propan-1-amine
CID 43495573
N-[(2,5-dimethylfuran-3-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 43496090
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
N-[(2,5-dimethylfuran-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63047740
N-[(4-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43629874
N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 55195885
N-[(2,6-difluoro-3-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 82797631
N-[(2,3-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63502105
N-[(4-bromo-2-methylphenyl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115854745
N-[2-(5-bromo-2-fluorophenyl)-1-(2,5-dimethylfuran-3-yl)ethyl]propan-1-amine
CID 115839286
1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 114013519

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine (CID 63503981) is N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1C)c1cc(C)oc1C.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
The InChIKey is TXYRTZHUDKBAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-5-8-19-17(16-10-12(3)20-13(16)4)15-7-6-14(18)9-11(15)2/h6-7,9-10,17,19H,5,8H2,1-4H3.
What are the key properties of N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine?
N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine has a molecular weight of 336.27 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 63503981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).